(3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 657499
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(no1)C1CCCCC1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c24-20(25)17-13-23(12-16(17)18-8-4-5-9-21-18)11-15-10-19(22-26-15)14-6-2-1-3-7-14/h4-5,8-10,14,16-17H,1-3,6-7,11-13H2,(H,24,25)/t16-,17-/m1/s1
• InChIKey: NQTGBYFBOZRHES-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2826614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012168715
• LogD (pH = 7.4): -0.03543383
• Log P: -0.011341199
• 摩尔折射率: 97.2756 cm^3
• 极化性: 37.615658 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.23
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5